[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate

C16H20ClN3O6S — CID 25464286

IUPAC[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@@H](C)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C16H20ClN3O6S/c1-9(20-27(24,25)13-5-3-4-11(17)8-13)15(22)26-10(2)14(21)19-16(23)18-12-6-7-12/h3-5,8-10,12,20H,6-7H2,1-2H3,(H2,18,19,21,23)/t9-,10-/m0/s1
InChIKeyQPJHRLIOTYFQDD-UWVGGRQHSA-N
MW417.87 g/mol
LogP0.93
Rot. Bonds7

About [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate

[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 25464286) has the molecular formula C16H20ClN3O6S and a molecular weight of 417.87 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID25464286
Molecular FormulaC16H20ClN3O6S
Molecular Weight417.87 g/mol
Exact Mass417.08
IUPAC Name[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@@H](C)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C16H20ClN3O6S/c1-9(20-27(24,25)13-5-3-4-11(17)8-13)15(22)26-10(2)14(21)19-16(23)18-12-6-7-12/h3-5,8-10,12,20H,6-7H2,1-2H3,(H2,18,19,21,23)/t9-,10-/m0/s1
InChIKeyQPJHRLIOTYFQDD-UWVGGRQHSA-N
XLogP0.93
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844641
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323799
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 55458128
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573425
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169393
[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572948
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55458842
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307018
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844517
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 42977769
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841878

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate (CID 25464286) is [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@@H](C)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is QPJHRLIOTYFQDD-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H20ClN3O6S/c1-9(20-27(24,25)13-5-3-4-11(17)8-13)15(22)26-10(2)14(21)19-16(23)18-12-6-7-12/h3-5,8-10,12,20H,6-7H2,1-2H3,(H2,18,19,21,23)/t9-,10-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate?
[(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 417.87 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 25464286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).